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Package: python-rdkit (201212-1) [debports]
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External Resources:
- Homepage [www.rdkit.org]
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Collection of cheminformatics and machine-learning software
RDKit is a Python/C++ based cheminformatics and machine-learning software environment. Features Include:
* Chemical reaction handling and transforms * Substructure searching with SMARTS * Canonical SMILES * Molecule-molecule alignment * Large number of descriptors * Fragmentation using RECAP rules * 2D coordinate generation and depiction * 3D coordinate generation using geometry embedding * UFF forcefield * Calculation of (R/S) stereochemistry codes * Pharmacophore searching * Calculation of shape similarity * Atom pairs and topological torsions fingerprints * Feature maps and feature-maps vectors * Machine-learning algorithms * Gasteiger-Marsili partial charge calculation
File formats RDKit supports include MDL Mol, SDF, TDT, SMILES and RDKit binary format.
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Download python-rdkit
Architecture | Package Size | Installed Size | Files |
---|---|---|---|
sh4 (unofficial port) | 2,746.1 kB | 9,837.0 kB | [list of files] |
x32 (unofficial port) | 2,682.4 kB | 9,677.0 kB | [list of files] |